1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea

C21H24N6OS — CID 17089620

IUPAC1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N/C(=N\Cc2ccco2)Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C21H24N6OS/c1-13-7-8-14(2)18(10-13)25-21(29)27-19(22-12-17-6-5-9-28-17)26-20-23-15(3)11-16(4)24-20/h5-11H,12H2,1-4H3,(H3,22,23,24,25,26,27,29)
InChIKeySREDSKMHAMATRK-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.26
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea

1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea (PubChem CID 17089620) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
PubChem CID17089620
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N/C(=N\Cc2ccco2)Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C21H24N6OS/c1-13-7-8-14(2)18(10-13)25-21(29)27-19(22-12-17-6-5-9-28-17)26-20-23-15(3)11-16(4)24-20/h5-11H,12H2,1-4H3,(H3,22,23,24,25,26,27,29)
InChIKeySREDSKMHAMATRK-UHFFFAOYSA-N
XLogP4.26
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17089648
dimethyl 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089641
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
CID 17089248
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
CID 17089314
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089607
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089012
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17088970
1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100755959
1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea
CID 17089583
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090046
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089420
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089690

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea (CID 17089620) is 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea is Cc1ccc(C)c(NC(=S)N/C(=N\Cc2ccco2)Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea?
The InChIKey is SREDSKMHAMATRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-13-7-8-14(2)18(10-13)25-21(29)27-19(22-12-17-6-5-9-28-17)26-20-23-15(3)11-16(4)24-20/h5-11H,12H2,1-4H3,(H3,22,23,24,25,26,27,29).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea?
1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea has a molecular weight of 408.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea is sourced from PubChem (CID 17089620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).